MnAl2Zn3(AgS4)2

Alexandria ALEX

Alex-ID: agm010739484 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnAl2Zn3(AgS4)2

Alex-ID

agm010739484

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

337.89

Å³

晶胞参数 a

6.4192

晶胞参数 b

6.6794

晶胞参数 c

7.8806

α 角

89.82

β 角

89.96

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

MnAl2Zn3(AgS4)2

1.00 · 6.3%

2.00 · 12.5%

3.00 · 18.8%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-1.0789

eV/atom

校正后总能量

-76.4805

原始总能量

-71.1728

电子结构

间接带隙

1.6414

直接带隙

1.6414

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D3E8_17_spg1

分解产物

AlAgS2 Mn(AlS2)2 Mn5S8 ZnS Ag

计算时间

2024-04-06 15:34:35

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010739484).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010739484
data_agm010739484
_cell_length_a     6.41917
_cell_length_b     6.67941
_cell_length_c     7.88055
_cell_angle_alpha  89.82261
_cell_angle_beta   89.96092
_cell_angle_gamma  90.01322
_cell_volume       337.88743
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.99761 0.16868 0.75139 1.00000
  Al1 Al 0.49921 0.32193 0.49689 1.00000
  Al2 Al 0.00040 0.67933 0.00318 1.00000
  Zn1 Zn 0.99774 0.16613 0.24827 1.00000
  Zn2 Zn 0.49783 0.83077 0.74893 1.00000
  Zn3 Zn 0.49779 0.83443 0.25087 1.00000
  Ag1 Ag 0.99040 0.65486 0.50305 1.00000
  Ag2 Ag 0.49106 0.34382 0.99778 1.00000
  S1 S 0.14551 0.30158 0.49541 1.00000
  S2 S 0.64495 0.69961 0.00084 1.00000
  S3 S 0.59446 0.65156 0.49950 1.00000
  S4 S 0.09486 0.35109 0.00390 1.00000
  S5 S 0.62295 0.16357 0.73083 1.00000
  S6 S 0.62918 0.16460 0.26505 1.00000
  S7 S 0.12986 0.83173 0.76852 1.00000
  S8 S 0.12861 0.83629 0.23558 1.00000

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